methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate

C29H28F6N4O6 — CID 87379619

IUPACmethyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c(C(F)(F)F)cc1-n1c(C)ccc1C.COC(=O)c1nc(OC)c(C(F)(F)F)cc1-n1c(C)ccc1C
InChIInChI=1S/C15H15F3N2O3.C14H13F3N2O3/c1-8-5-6-9(2)20(8)11-7-10(15(16,17)18)13(22-3)19-12(11)14(21)23-4;1-7-4-5-8(2)19(7)10-6-9(14(15,16)17)12(20)18-11(10)13(21)22-3/h5-7H,1-4H3;4-6H,1-3H3,(H,18,20)
InChIKeyHKDRWXWCJLMUIT-UHFFFAOYSA-N
MW642.55 g/mol
LogP5.89
Rot. Bonds5

About methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate

methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate (PubChem CID 87379619) has the molecular formula C29H28F6N4O6 and a molecular weight of 642.55 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate
PubChem CID87379619
Molecular FormulaC29H28F6N4O6
Molecular Weight642.55 g/mol
Exact Mass642.19
IUPAC Namemethyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c(C(F)(F)F)cc1-n1c(C)ccc1C.COC(=O)c1nc(OC)c(C(F)(F)F)cc1-n1c(C)ccc1C
InChIInChI=1S/C15H15F3N2O3.C14H13F3N2O3/c1-8-5-6-9(2)20(8)11-7-10(15(16,17)18)13(22-3)19-12(11)14(21)23-4;1-7-4-5-8(2)19(7)10-6-9(14(15,16)17)12(20)18-11(10)13(21)22-3/h5-7H,1-4H3;4-6H,1-3H3,(H,18,20)
InChIKeyHKDRWXWCJLMUIT-UHFFFAOYSA-N
XLogP5.89
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.55
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate (CID 87379619) is methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate is COC(=O)c1[nH]c(=O)c(C(F)(F)F)cc1-n1c(C)ccc1C.COC(=O)c1nc(OC)c(C(F)(F)F)cc1-n1c(C)ccc1C.
What is the InChIKey of methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate?
The InChIKey is HKDRWXWCJLMUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3.C14H13F3N2O3/c1-8-5-6-9(2)20(8)11-7-10(15(16,17)18)13(22-3)19-12(11)14(21)23-4;1-7-4-5-8(2)19(7)10-6-9(14(15,16)17)12(20)18-11(10)13(21)22-3/h5-7H,1-4H3;4-6H,1-3H3,(H,18,20).
What are the key properties of methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate?
methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate has a molecular weight of 642.55 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;methyl 3-(2,5-dimethylpyrrol-1-yl)-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 87379619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).